2-amino-3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid

C9H10N6O2 — CID 107588959

IUPAC2-amino-3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid
SMILESNC(Cc1cn(-c2cncnc2)nn1)C(=O)O
InChIInChI=1S/C9H10N6O2/c10-8(9(16)17)1-6-4-15(14-13-6)7-2-11-5-12-3-7/h2-5,8H,1,10H2,(H,16,17)
InChIKeyZKDWHGIPUYNKLV-UHFFFAOYSA-N
MW234.22 g/mol
LogP-0.99
Rot. Bonds4

About 2-amino-3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid

2-amino-3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid (PubChem CID 107588959) has the molecular formula C9H10N6O2 and a molecular weight of 234.22 g/mol. Its IUPAC name is 2-amino-3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid
PubChem CID107588959
Molecular FormulaC9H10N6O2
Molecular Weight234.22 g/mol
Exact Mass234.09
IUPAC Name2-amino-3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid
SMILESNC(Cc1cn(-c2cncnc2)nn1)C(=O)O
InChIInChI=1S/C9H10N6O2/c10-8(9(16)17)1-6-4-15(14-13-6)7-2-11-5-12-3-7/h2-5,8H,1,10H2,(H,16,17)
InChIKeyZKDWHGIPUYNKLV-UHFFFAOYSA-N
XLogP-0.99
TPSA119.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 155551145
2-Amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;hydrochloride
CID 155558564
(2S)-2-amino-3-(1-purin-9-ylimidazol-4-yl)propanoic acid
CID 123937886
(2S)-2-amino-3-[1-(6-aminopurin-9-yl)imidazol-4-yl]propanoic acid
CID 123962821
3-[1-(1-Pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 154886014
3-[1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid
CID 155551146
2-Amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid
CID 155558565
(2S)-2-amino-3-(1-azidoimidazol-4-yl)propanoic acid
CID 68131730
(2S)-2-amino-3-[2-(1H-imidazol-5-yl)-1H-imidazol-5-yl]propanoic acid
CID 141207805
(2S)-2-amino-3-(2-cyanoimidazo[1,2-a]pyrimidin-6-yl)propanoic acid
CID 146315157
2-Amino-3-(2-cyanoimidazo[1,2-a]pyrimidin-6-yl)propanoic acid
CID 146315159
2-Amino-3-[2,3-di(pyrimidin-4-yl)imidazol-4-yl]propanoic acid
CID 175117133

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid?
The IUPAC name of 2-amino-3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid (CID 107588959) is 2-amino-3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid is NC(Cc1cn(-c2cncnc2)nn1)C(=O)O.
What is the InChIKey of 2-amino-3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid?
The InChIKey is ZKDWHGIPUYNKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O2/c10-8(9(16)17)1-6-4-15(14-13-6)7-2-11-5-12-3-7/h2-5,8H,1,10H2,(H,16,17).
What are the key properties of 2-amino-3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid?
2-amino-3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid has a molecular weight of 234.22 g/mol, XLogP of -0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid is sourced from PubChem (CID 107588959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).